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ASINEX-ZINC00808702

 MMsINC code: MMs00174282
Type: Neutral
Formula: C28H28N2O3
SMILES:   O(CC)c1ccc(cc1)C1Nc2c(NC3=C1C(=O)CC(C3)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C28H28N2O3/c1-3-33-22-14-10-19(11-15-22)28-27-25(29-23-6-4-5-7-24(23)30-28)16-20(17-26(27)31)18-8-12-21(32-2)13-9-18/h4-15,20,28-30H,3,16-17H2,1-2H3/t20-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.543 g/mol  logS: -5.85143  SlogP: 6.1689  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118282  Sterimol/B1: 2.2058  Sterimol/B2: 3.65826  Sterimol/B3: 5.4437
  Sterimol/B4: 9.96658  Sterimol/L: 19.321 
 
 Surface and Volume Properties
  Accessible surface: 728.432  Positive charged surface: 509.511  Negative charged surface: 218.921  Volume: 431.75
  Hydrophobic surface: 619.878  Hydrophilic surface: 108.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.